2,6-Dimethyl-4-(2-methyl-2-propanyl)phenol (CED0180442)

Record Information

Version

1.0

Creation Date

2016-06-03 11:08:56 UTC

Update Date

2026-08-18 19:44:32 UTC

Accession Number

CHEM043669

Identification

Common Name

2,6-Dimethyl-4-(2-methyl-2-propanyl)phenol

Class

Small Molecule

Description

2,6-Dimethyl-4-(2-methyl-2-propanyl)phenol is an organic compound with the formula C12H18O and an average molecular weight of 178.28 g/mol. 2,6-Dimethyl-4-(2-methyl-2-propanyl)phenol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is further categorized under the benzenoids superclass. This compound has been identified in or released from one recorded source: electrical and electronic equipment, specifically thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O

Average Molecular Mass

178.275 g/mol

Monoisotopic Mass

178.136 g/mol

CAS Registry Number

879-97-0

IUPAC Name

4-tert-butyl-2,6-dimethylphenol

Traditional Name

4-tert-butyl-2,6-dimethylphenol

SMILES

CC1=CC(=CC(C)=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h6-7,13H,1-5H3

InChI Key

MEPYMUOZRROULQ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	4.11	ALOGPS
logP	4.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.79 m³·mol⁻¹	ChemAxon
Polarizability	21.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-82fba3b864d3a5ba6b53	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-929594111171f2665515	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bu9-4900000000-67dcb5e1a5032d626473	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-2d761d50b4070497a63c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-0cae5f1390aad4899c25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01r2-0900000000-02d0e37280379e1806c8	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1321.0	Log mg/kg	[740:2300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	1.16774
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	80.4961
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	1.16774
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	194.156
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	46.3203
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	891.451
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	803.093
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	936.993
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	460.556
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	1864.8
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	955.054
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	1534.64
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	709.985
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	1960.79
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	2014.19
Click to view 3D structure	Glutathione reductase	P41921	Saccharomyces cerevisiae S288c	Predicted (SEA)	2.25763
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	619.602
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	243.512
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	1583.61
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	1586.18
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	131.176
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	900.248
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	4061.78
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	51.0691
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	87.5804